Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/65840
Title: Simulation of the photodetachment spectrum of HHfO− using coupled-cluster calculations
Authors: Mok, DKW
Dyke, JM
Lee, EPF
Issue Date: 2016
Publisher: American Institute of Physics
Source: Journal of chemical physics, 2016, v. 145, no. 24, 244303 How to cite?
Journal: Journal of chemical physics 
Abstract: The photodetachment spectrum of HHfO− was simulated using restricted-spin coupled-cluster single-double plus perturbative triple {RCCSD(T)} calculations performed on the ground electronic states of HHfO and HHfO−, employing basis sets of up to quintuple-zeta quality. The computed RCCSD(T) electron affinity of 1.67 ± 0.02 eV at the complete basis set limit, including Hf 5s25p6 core correlation and zero-point energy corrections, agrees well with the experimental value of 1.70 ± 0.05 eV from a recent photodetachment study [X. Li et al., J. Chem. Phys. 136, 154306 (2012)]. For the simulation, Franck-Condon factors were computed which included allowances for anharmonicity and Duschinsky rotation. Comparisons between simulated and experimental spectra confirm the assignments of the molecular carrier and electronic states involved but suggest that the experimental vibrational structure has suffered from poor signal-to-noise ratio. An alternative assignment of the vibrational structure to that suggested in the experimental work is presented.
URI: http://hdl.handle.net/10397/65840
ISSN: 0021-9606
EISSN: 1089-7690
DOI: 10.1063/1.4972816
Appears in Collections:Journal/Magazine Article

Access
View full-text via PolyU eLinks SFX Query
Show full item record

Page view(s)

10
Last Week
1
Last month
Checked on Sep 24, 2017

Google ScholarTM

Check

Altmetric



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.